ACCESSION: MSBNK-LCSB-LU006604
RECORD_TITLE: Napropamide; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 66
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9402
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9401
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Napropamide
CH$NAME: N,N-diethyl-2-naphthalen-1-yloxypropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₂
CH$EXACT_MASS: 271.1572
CH$SMILES: CCN(CC)C(=O)C(C)OC1=C2C=CC=CC2=CC=C1
CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
CH$LINK: CAS 15299-99-7
CH$LINK: CHEBI 83771
CH$LINK: KEGG C18868
CH$LINK: PUBCHEM CID:27189
CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25304

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.023 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37425900.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-05fr-5900000000-ba5e797003d351496c32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.25
  56.0494 C3H6N+ 1 56.0495 -0.72
  57.0335 C3H5O+ 1 57.0335 0.49
  58.0651 C3H8N+ 1 58.0651 0.28
  72.0444 C3H6NO+ 1 72.0444 0.08
  72.0808 C4H10N+ 1 72.0808 -0.35
  73.0886 C4H11N+ 1 73.0886 -0.04
  74.0964 C4H12N+ 1 74.0964 -0.41
  86.0601 C4H8NO+ 1 86.06 0.43
  100.0757 C5H10NO+ 1 100.0757 0.33
  100.1121 C6H14N+ 1 100.1121 0.09
  101.0835 C5H11NO+ 1 101.0835 0.29
  103.0541 C8H7+ 1 103.0542 -0.82
  114.0914 C6H12NO+ 1 114.0913 0.6
  115.0542 C9H7+ 1 115.0542 -0.21
  116.0622 C9H8+ 1 116.0621 1.53
  127.0539 C10H7+ 1 127.0542 -2.72
  128.0621 C10H8+ 1 128.0621 0.07
  128.107 C7H14NO+ 1 128.107 -0.07
  129.0699 C10H9+ 1 129.0699 -0.15
  129.1148 C7H15NO+ 1 129.1148 0.08
  141.0699 C11H9+ 1 141.0699 0.52
  143.0856 C11H11+ 1 143.0855 0.44
  144.0571 C10H8O+ 1 144.057 0.94
  145.0649 C10H9O+ 1 145.0648 0.53
  152.0622 C12H8+ 1 152.0621 0.77
  153.0699 C12H9+ 1 153.0699 0.29
  155.0857 C12H11+ 1 155.0855 1.21
  169.0654 C12H9O+ 1 169.0648 3.85
  170.0727 C12H10O+ 1 170.0726 0.35
  171.0805 C12H11O+ 1 171.0804 0.09
  199.0757 C13H11O2+ 1 199.0754 1.84
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.0179 134367.4 29
  56.0494 13243.6 2
  57.0335 411831.5 89
  58.0651 4292992 936
  72.0444 428780.4 93
  72.0808 1589898.9 346
  73.0886 22223.5 4
  74.0964 1082208.8 236
  86.0601 154989.8 33
  100.0757 1188380.9 259
  100.1121 424784 92
  101.0835 383915.6 83
  103.0541 30473.3 6
  114.0914 735167.8 160
  115.0542 125834.5 27
  116.0622 9670.8 2
  127.0539 15702.1 3
  128.0621 1149690.4 250
  128.107 149868.5 32
  129.0699 255384.7 55
  129.1148 439020.4 95
  141.0699 63124.2 13
  143.0856 1941734.4 423
  144.0571 51200.5 11
  145.0649 129072.4 28
  152.0622 107983.7 23
  153.0699 863151.4 188
  155.0857 9423.4 2
  169.0654 30731.7 6
  170.0727 28891.4 6
  171.0805 4577308.5 999
  199.0757 29853.8 6
//